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ENAMINE-ZINC02652344

 MMsINC code: MMs01276260
Type: Neutral
Formula: C20H21N3O5S2
SMILES:   s1c2c(nc1CCC(OCC(=O)NCCc1ccc(S(=O)(=O)N)cc1)=O)cccc2
InChI:   InChI=1/C20H21N3O5S2/c21-30(26,27)15-7-5-14(6-8-15)11-12-22-18(24)13-28-20(25)10-9-19-23-16-3-1-2-4-17(16)29-19/h1-8H,9-13H2,(H,22,24)(H2,21,26,27)

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Potential Energy
Epot(MMFF94)=38.1437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.536 g/mol  logS: -4.45548  SlogP: 1.77834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.023952  Sterimol/B1: 2.85093  Sterimol/B2: 3.07188  Sterimol/B3: 4.73481
  Sterimol/B4: 6.20689  Sterimol/L: 25.7526 
 
 Surface and Volume Properties
  Accessible surface: 756.922  Positive charged surface: 429.896  Negative charged surface: 327.026  Volume: 389.875
  Hydrophobic surface: 511.923  Hydrophilic surface: 244.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01276261
ENAMINE-ZINC02652344